4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide

C21H23Cl2FN2O4 — CID 167012937

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide
SMILESC=C(/C=C\C(=C\Cl)OC)CNC(=O)CCC(=C)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C21H23Cl2FN2O4/c1-14(4-6-17(11-22)29-3)12-25-20(27)9-5-15(2)26-21(28)13-30-16-7-8-18(23)19(24)10-16/h4,6-8,10-11H,1-2,5,9,12-13H2,3H3,(H,25,27)(H,26,28)/b6-4-,17-11-
InChIKeyHXTUDLZPPGEAAG-FGAITNTMSA-N
MW457.33 g/mol
LogP4.22
Rot. Bonds12

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide (PubChem CID 167012937) has the molecular formula C21H23Cl2FN2O4 and a molecular weight of 457.33 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide
PubChem CID167012937
Molecular FormulaC21H23Cl2FN2O4
Molecular Weight457.33 g/mol
Exact Mass456.10
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide
SMILESC=C(/C=C\C(=C\Cl)OC)CNC(=O)CCC(=C)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C21H23Cl2FN2O4/c1-14(4-6-17(11-22)29-3)12-25-20(27)9-5-15(2)26-21(28)13-30-16-7-8-18(23)19(24)10-16/h4,6-8,10-11H,1-2,5,9,12-13H2,3H3,(H,25,27)(H,26,28)/b6-4-,17-11-
InChIKeyHXTUDLZPPGEAAG-FGAITNTMSA-N
XLogP4.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,5-dimethoxyphenyl)methyl]pent-4-enamide
CID 166896066
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,6-dimethyl-3-pyridinyl)methyl]pent-4-enamide
CID 166896238
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]pent-4-enamide
CID 166896148
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-6-methoxypyridine-3-carboxamide
CID 155264448
(E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide
CID 138632706
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]pent-4-enamide
CID 166896083
(E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 138632707
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5,6-dimethylpyrazine-2-carboxamide
CID 155264535
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide
CID 155303079
4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-2-phenylacetamide
CID 138632411
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-methylpyridine-2-carboxamide
CID 170000150

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide (CID 167012937) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide is C=C(/C=C\C(=C\Cl)OC)CNC(=O)CCC(=C)NC(=O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide?
The InChIKey is HXTUDLZPPGEAAG-FGAITNTMSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O4/c1-14(4-6-17(11-22)29-3)12-25-20(27)9-5-15(2)26-21(28)13-30-16-7-8-18(23)19(24)10-16/h4,6-8,10-11H,1-2,5,9,12-13H2,3H3,(H,25,27)(H,26,28)/b6-4-,17-11-.
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide has a molecular weight of 457.33 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide is sourced from PubChem (CID 167012937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).